| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572334
Max Phase: Preclinical
Molecular Formula: C31H26NO5P
Molecular Weight: 523.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(c1ccc2ccccc2c1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
Standard InChI: InChI=1S/C31H26NO5P/c33-31(35-23-24-12-4-1-5-13-24)32-30(27-21-20-25-14-10-11-15-26(25)22-27)38(34,36-28-16-6-2-7-17-28)37-29-18-8-3-9-19-29/h1-22,30H,23H2,(H,32,33)
Standard InChI Key: APWOGKUYRXXVST-UHFFFAOYSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 247 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 523.53 | Molecular Weight (Monoisotopic): 523.1549 | AlogP: 8.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 7.68 | CX LogD: 7.68 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -0.26 |
References
| 1. Moreno-Cinos C, Sassetti E, Salado IG, Witt G, Benramdane S, Reinhardt L, Cruz CD, Joossens J, Van der Veken P, Brötz-Oesterhelt H, Tammela P, Winterhalter M, Gribbon P, Windshügel B, Augustyns K.. (2019) α-Amino Diphenyl Phosphonates as Novel Inhibitors of Escherichia coli ClpP Protease., 62 (2): [PMID:30571121] [10.1021/acs.jmedchem.8b01466] |
Source
Source(1):